Related papers: Anharmonic Vibrational Eigenfunctions and Infrared…
Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…
We measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A$_{1g}$ mode in gas-phase SF$_6$ molecules with an amplitude of $\approx50$ fm,…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hierarchical properties of different trajectory based…
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…
The stretching and bending vibrational spectrum and the intensities of infrared transitions in a tetrahedral molecule are studied in two boson-realization models, where the interactions between stretching and bending vibrations are…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
The response of a MoRe-based superconducting resonator operating near 5 K to pulsed infrared irradiation is investigated, and the underlying physical mechanisms are analyzed. The device exhibits a pronounced nonlinear response dominated by…
Cavity dressing of molecular vibrational dynamics expands the role of characteristic vibrations as spectroscopic markers of underlying ultrafast dynamics. Interacting vibrational modes exhibit a pronounced excited state delocalization due…
The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…
The article reviews recent developments in the theory of fluctuations and correlations of energy levels and eigenfunction amplitudes in diffusive mesoscopic samples. Various spatial geometries are considered, with emphasis on…
When molecules whose collision induced vibrational decay rates are small are probed by molecular absorption spectroscopic (MAS) techniques the absorption signal can, under certain conditions, be reduced and distorted. The reason has been…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the…
We present a collection of well-conditioned integral equation methods for the solution of electrostatic, acoustic or electromagnetic scattering problems involving anisotropic, inhomogeneous media. In the electromagnetic case, our approach…
In this paper an approach for decreasing the computational effort required for the spectral simulations of the water waves is introduced. Signals with majority of the components zero, are known as the sparse signals. Like majority of the…
Structural resonance involves the absorption of inertial loads by a tuned structural elasticity: a process playing a key role in a wide range of biological and technological systems, including many biological and bio-inspired locomotion…